Cadin-9-en-1-ol
PubChem CID: 14827278
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| Compound Synonyms | Cadin-9-en-1-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Cadin-9-en-1-ol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cadin-9-en-1-ol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cadin-9-en-1-ol can be found in mugwort, which makes cadin-9-en-1-ol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-8-propan-2-yl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-ol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H26O |
| Inchi Key | MFNUNCDPCGAKMB-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | CADINENOL |
| Compound Name | Cadin-9-en-1-ol |
| Kingdom | Organic compounds |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3 |
| Smiles | CC1CCC2(C(C1)C(CC=C2C)C(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all